(2R)-N-[(3S,6R)-7-[4-[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide — IUPAC name, SMILES, InChIKey & properties

Name: (2R)-N-[(3S,6R)-7-[4-[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R)-N-[(3S,6R)-7-[4-[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide

(2R)-N-[(3S,6R)-7-[4-[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (PubChem CID 161483625) has the molecular formula C60H83FN6O17 and a molecular weight of 1179.35 g/mol. Its IUPAC name is (2R)-N-[(3S,6R)-7-[4-[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.

Molecular Properties

Compound Name	(2R)-N-[(3S,6R)-7-[4-[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
PubChem CID	161483625
Molecular Formula	C60H83FN6O17
Molecular Weight	1179.35 g/mol
Exact Mass	1178.58
IUPAC Name	(2R)-N-[(3S,6R)-7-[4-[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
SMILES	CCc1c2c(nc3cc(F)c(C)c(CCCCOCNC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CCCCCN4C(=O)CC(C)C4=O)C(C)C)c13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChI	InChI=1S/C60H83FN6O17/c1-8-37-39-27-67-44(24-41-40(58(67)80)29-84-59(81)60(41,82)9-2)52(39)64-43-25-42(61)34(7)38(50(37)43)16-12-14-20-83-30-63-55(77)32(5)21-45(70)51(31(3)4)65-56(78)35(17-18-48(73)62-26-46(71)53(75)54(76)47(72)28-68)23-36(69)15-11-10-13-19-66-49(74)22-33(6)57(66)79/h24-25,31-33,35,46-47,51,53-54,68,71-72,75-76,82H,8-23,26-30H2,1-7H3,(H,62,73)(H,63,77)(H,65,78)/t32-,33?,35-,46+,47-,51+,53-,54-,60+/m1/s1
InChIKey	IQSGASYOOUIKNM-SSYHZPTCSA-N
XLogP	2.10
TPSA	350.62 Å²
H-Bond Donors	9
H-Bond Acceptors	19
Rotatable Bonds	33
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.35
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R)-N-[(3S,6R)-7-[4-[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,6R)-7-[4-[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The IUPAC name of (2R)-N-[(3S,6R)-7-[4-[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (CID 161483625) is (2R)-N-[(3S,6R)-7-[4-[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.

What is the SMILES notation for (2R)-N-[(3S,6R)-7-[4-[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The canonical SMILES for (2R)-N-[(3S,6R)-7-[4-[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is CCc1c2c(nc3cc(F)c(C)c(CCCCOCNC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CCCCCN4C(=O)CC(C)C4=O)C(C)C)c13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of (2R)-N-[(3S,6R)-7-[4-[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The InChIKey is IQSGASYOOUIKNM-SSYHZPTCSA-N. The full InChI is InChI=1S/C60H83FN6O17/c1-8-37-39-27-67-44(24-41-40(58(67)80)29-84-59(81)60(41,82)9-2)52(39)64-43-25-42(61)34(7)38(50(37)43)16-12-14-20-83-30-63-55(77)32(5)21-45(70)51(31(3)4)65-56(78)35(17-18-48(73)62-26-46(71)53(75)54(76)47(72)28-68)23-36(69)15-11-10-13-19-66-49(74)22-33(6)57(66)79/h24-25,31-33,35,46-47,51,53-54,68,71-72,75-76,82H,8-23,26-30H2,1-7H3,(H,62,73)(H,63,77)(H,65,78)/t32-,33?,35-,46+,47-,51+,53-,54-,60+/m1/s1.

What are the key properties of (2R)-N-[(3S,6R)-7-[4-[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

Where does this data come from?

All data for (2R)-N-[(3S,6R)-7-[4-[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]-2-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is sourced from PubChem (CID 161483625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).